CompChem-Database: details for selected entry

CHEMBL5185850_m2_s0_p0 (2527655)

FormulaC40H86N6O6P2
MW809.1
InChIKeyCOTFBOXRTHYYOY-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms140
Number_Heavy_Atoms54
Number_Rings0
Number_Bonds139
Rotat_Bonds43
Unbranched_Chain10
Chiral_Centers0
ONatoms12
HB_Donor4
HB_Acceptor2
OpenEye_HB_Donors8
OpenEye_HB_Acceptors8
Lipinski_HB_Donors4
Lipinski_HB_Acceptors12
Lipinski_Violations3
XLogP30
XLogP6.73
logP10.853
PSA201.24
MR231.735
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-393.92704
PM7_Total_Energy_ev-9317.57348
PM7_Electronic_Energy_ev-132025.82774
PM7_Dipole_Debye9.32911
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.839
PM7_LUMO_Energy_ev-0.407
PM7_COSMO_Area_square_ang729.01
PM7_COSMO_Volue_cubic_ang1183.62
PM7_Electron_Affinity_ev0.407
PM7_Ionization_Energy_ev8.839
PM7_Energy_Gap_ev8.432
PM7_Global_Hardness_ev4.216
PM7_Global_Softness_ev0.23719165085388993
PM7_Chemical_Potential_ev-4.623
PM7_Electronigativity_ev4.623
PM7_Back_Donation_Energy_ev-1.054
PM7_Electrophilicity_ev2.534645279886148
OPENEYE_Name~{N}'-(3-aminopropyl)-~{N}'-[2-[6-[2-[bis(3-aminopropyl)amino]ethyl-[(~{Z})-non-3-enoxy]phosphoryl]oxyhexoxy-[(~{Z})-non-3-enoxy]phosphoryl]ethyl]propane-1,3-diamine
SMILESC(=CCCOP(=O)(CCN(CCCN)CCCN)OCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCC=CCCCCC)CCCCC
Canonical_SMILESNCCCN(CC[P@](=O)(OCC/C=CCCCCC)OCCCCCCO[P@@](=O)(CCN(CCCN)CCCN)OCC/C=CCCCCC)CCCN
InChI1/C40H86N6O6P2/c1-3-5-7-9-11-13-17-35-49-53(47,39-33-45(29-21-25-41)30-22-26-42)51-37-19-15-16-20-38-52-54(48,50-36-18-14-12-10-8-6-4-2)40-34-46(31-23-27-43)32-24-28-44/h11-14H,3-10,15-44H2,1-2H3
InChI_3D1S/C40H86N6O6P2/c1-3-5-7-9-11-13-17-35-49-53(47,39-33-45(29-21-25-41)30-22-26-42)51-37-19-15-16-20-38-52-54(48,50-36-18-14-12-10-8-6-4-2)40-34-46(31-23-27-43)32-24-28-44/h11-14H,3-10,15-44H2,1-2H3/b13-11-,14-12-/t53-,54+
AuxInfo1/0/N:5,6,11,12,15,16,13,14,7,8,1,2,3,4,17,18,9,10,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)(25,26,27,28)(29,30,31,32)(33,34)(35,36)(37,38)(39,40)(41,42,43,44)(45,46)(47,48)(49,50)(51,52)(53,54)/rA:140cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1;s2;s3;s4;s5;s6;s7;s8;s11s13;s12s14;;s17;s17;s18;;;;;s21;s22;s23;s24;s21;s22;s23;s24;;;s9;s10;s19;s20;s33;s34;s25;s26;s27;s28;s29s30s33;s31s32s34;;;s35;s36;s37;s38;s39d47s49s51;s40d48s50s52;s1;s2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;/rC:;10.7942,-4.1603,0;-.5,-.866,0;11.2942,-3.2942,0;-2.5,4.3301,0;13.2942,-8.4904,0;-.5,.866,0;11.2942,-5.0263,0;0,-1.7321,0;10.7942,-2.4282,0;-2,3.4641,0;12.7942,-7.6244,0;-1,1.7321,0;11.7942,-5.8923,0;-1.5,2.5981,0;12.2942,-6.7583,0;4.9641,-2.3301,0;5.8301,-1.8301,0;4.0981,-2.8301,0;6.6962,-1.3301,0;-2.8301,-4.8301,0;-1.0981,-7.8301,0;13.6244,.6699,0;11.8923,3.6699,0;-3.6962,-4.3301,0;-1.0981,-8.8301,0;14.4904,.1699,0;11.8923,4.6699,0;-1.9641,-5.3301,0;-1.0981,-6.8301,0;12.7583,1.1699,0;11.8923,2.6699,0;-.2321,-5.3301,0;11.0263,1.1699,0;.5,-2.5981,0;10.2942,-1.5622,0;3.2321,-3.3301,0;7.5622,-.8301,0;.634,-4.8301,0;10.1603,.6699,0;-4.5622,-3.8301,0;-1.0981,-9.8301,0;15.3564,-.3301,0;11.8923,5.6699,0;-1.0981,-5.8301,0;11.8923,1.6699,0;2,-5.1962,0;8.7942,1.0359,0;1,-3.4641,0;9.7942,-.6962,0;2.366,-3.8301,0;8.4282,-.3301,0;1.5,-4.3301,0;9.2942,.1699,0;.5,0,0;10.2942,-4.1603,0;-1,-.866,0;11.7942,-3.2942,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;13.7272,-8.2404,0;12.8612,-8.7404,0;13.5442,-8.9234,0;-.933,.616,0;-.067,1.116,0;11.7272,-4.7763,0;10.8612,-5.2763,0;-.433,-1.9821,0;.433,-1.4821,0;11.2272,-2.1782,0;10.3612,-2.6782,0;-1.567,3.7141,0;-2.433,3.2141,0;12.3612,-7.8744,0;13.2272,-7.3744,0;-1.433,1.4821,0;-.567,1.9821,0;12.2272,-5.6423,0;11.3612,-6.1423,0;-1.067,2.8481,0;-1.933,2.3481,0;11.8612,-7.0083,0;12.7272,-6.5083,0;4.7141,-1.8971,0;5.2141,-2.7631,0;6.0801,-2.2631,0;5.5801,-1.3971,0;3.8481,-2.3971,0;4.3481,-3.2631,0;6.9462,-1.7631,0;6.4462,-.8971,0;-2.5801,-4.3971,0;-3.0801,-5.2631,0;-1.5981,-7.8301,0;-.5981,-7.8301,0;13.8744,1.1029,0;13.3744,.2369,0;11.3923,3.6699,0;12.3923,3.6699,0;-3.9462,-4.7631,0;-3.4462,-3.8971,0;-.5981,-8.8301,0;-1.5981,-8.8301,0;14.2404,-.2631,0;14.7404,.6029,0;12.3923,4.6699,0;11.3923,4.6699,0;-1.7141,-4.8971,0;-2.2141,-5.7631,0;-1.5981,-6.8301,0;-.5981,-6.8301,0;13.0083,1.6029,0;12.5083,.7369,0;11.3923,2.6699,0;12.3923,2.6699,0;-.4821,-4.8971,0;.0179,-5.7631,0;11.2763,.7369,0;10.7763,1.6029,0;.067,-2.8481,0;.933,-2.3481,0;10.7272,-1.3122,0;9.8612,-1.8122,0;2.9821,-2.8971,0;3.4821,-3.7631,0;7.8122,-1.2631,0;7.3122,-.3971,0;.884,-5.2631,0;.384,-4.3971,0;9.9103,1.1029,0;10.4103,.2369,0;-4.9952,-4.0801,0;-4.5622,-3.3301,0;-.6651,-10.0801,0;-1.5311,-10.0801,0;15.3564,-.8301,0;15.7894,-.0801,0;12.3253,5.9199,0;11.4593,5.9199,0;
DuplicatesCHEMBL5185850_m2_s0_p0;CHEMBL5221992_s0_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185850_m2_s0_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185850_m2_s0_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185850_m2_s0_p0.sdf